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DOE OSTI · 1199823

Materials Data on RbCaH3 by Materials Project

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Abstract

RbCaH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent H1- atoms to form RbH12 cuboctahedra that share corners with twelve equivalent RbH12 cuboctahedra, faces with six equivalent RbH12 cuboctahedra, and faces with eight equivalent CaH6 octahedra. All Rb–H bond lengths are 3.21 Å. Ca2+ is bonded to six equivalent H1- atoms to form CaH6 octahedra that share corners with six equivalent CaH6 octahedra and faces with eight equivalent RbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–H bond lengths are 2.27 Å. H1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.

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36 MATERIALS SCIENCECa-H-Rbcrystal structureRbCaH3

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2020-07-14. Materials Data on RbCaH3 by Materials Project. https://doi.org/10.17188/1199823

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DOE OSTI2026

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